1-[4-(morpholine-4-carbonyl)phenyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 502180
• 分子式: C26H36N6O2
• 平均质量: 464.60304
• 单一同位素质量: 464.28997442
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C26H36N6O2/c33-25(31-15-17-34-18-16-31)22-4-6-24(7-5-22)30-13-8-23(9-14-30)29-19-21-3-1-12-32(20-21)26-27-10-2-11-28-26/h2,4-7,10-11,21,23,29H,1,3,8-9,12-20H2
• InChIKey: DGYIVYKUMUVMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2559881
• LogD (pH = 7.4): -0.84281725
• Log P: 1.9798993
• 摩尔折射率: 135.8684 cm^3
• 极化性: 50.901863 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.03
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6